2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid

C12H15NO4S — CID 115218041

IUPAC2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid
SMILESO=C(O)CNCc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C12H15NO4S/c14-12(15)8-13-7-9-3-4-11-10(6-9)2-1-5-18(11,16)17/h3-4,6,13H,1-2,5,7-8H2,(H,14,15)
InChIKeyYQCHNTMHCVNQPW-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.58
Rot. Bonds4

About 2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid

2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid (PubChem CID 115218041) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid
PubChem CID115218041
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid
SMILESO=C(O)CNCc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C12H15NO4S/c14-12(15)8-13-7-9-3-4-11-10(6-9)2-1-5-18(11,16)17/h3-4,6,13H,1-2,5,7-8H2,(H,14,15)
InChIKeyYQCHNTMHCVNQPW-UHFFFAOYSA-N
XLogP0.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine
CID 115195897
N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774303
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 116932296
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110774306
N-cyclohexyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774290
N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide
CID 110787019
N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766710
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid
CID 115169744
1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine
CID 116932064
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(2-fluorophenyl)acetamide
CID 110774336
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide
CID 110774321
2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 116917851

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid?
The IUPAC name of 2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid (CID 115218041) is 2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid is O=C(O)CNCc1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of 2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid?
The InChIKey is YQCHNTMHCVNQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-12(15)8-13-7-9-3-4-11-10(6-9)2-1-5-18(11,16)17/h3-4,6,13H,1-2,5,7-8H2,(H,14,15).
What are the key properties of 2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid?
2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid has a molecular weight of 269.32 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid is sourced from PubChem (CID 115218041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).